Molecule card · MolClass #48804
7964851
7964851: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 7964851Mitochondrial Fusion · compound_name
- MolClass ID
- 48804
- InChIKey
- SRJUCPRDDMEBDZ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc4c(c1)N=C2N(N=C(CS2)c3ccccc3)C4(=O)
- Standard InChI
- InChI=1S/C18H13N3O3S/c1-24-17(23)12-7-8-13-14(9-12)19-18-21(16(13)22)20-15(10-25-18)11-5-3-2-4-6-11/h2-9H,10H2,1H3
- Stored Murcko scaffold
- N1=C2SCC(=NN2[CH]c3ccccc13)c4ccccc4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.224
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 7964851